3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride

C26H22Cl2N2 — CID 174861297

IUPAC3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride
SMILESCl.Cl.c1ccc2nnc(-c3cccc4c3ccc3c5c(ccc34)CCCC5)cc2c1
InChIInChI=1S/C26H20N2.2ClH/c1-3-8-19-17(6-1)12-13-22-20-9-5-10-24(23(20)15-14-21(19)22)26-16-18-7-2-4-11-25(18)27-28-26;;/h2,4-5,7,9-16H,1,3,6,8H2;2*1H
InChIKeyQIZLCVKIAJTBLT-UHFFFAOYSA-N
MW433.38 g/mol
LogP7.33
Rot. Bonds1

About 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride

3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride (PubChem CID 174861297) has the molecular formula C26H22Cl2N2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride.

Molecular Properties

Compound Name3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride
PubChem CID174861297
Molecular FormulaC26H22Cl2N2
Molecular Weight433.38 g/mol
Exact Mass432.12
IUPAC Name3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride
SMILESCl.Cl.c1ccc2nnc(-c3cccc4c3ccc3c5c(ccc34)CCCC5)cc2c1
InChIInChI=1S/C26H20N2.2ClH/c1-3-8-19-17(6-1)12-13-22-20-9-5-10-24(23(20)15-14-21(19)22)26-16-18-7-2-4-11-25(18)27-28-26;;/h2,4-5,7,9-16H,1,3,6,8H2;2*1H
InChIKeyQIZLCVKIAJTBLT-UHFFFAOYSA-N
XLogP7.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174884926
CID 174884926
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CID 174760768
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
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Frequently Asked Questions

What is the IUPAC name of 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride?
The IUPAC name of 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride (CID 174861297) is 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride.
What is the SMILES notation for 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride?
The canonical SMILES for 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride is Cl.Cl.c1ccc2nnc(-c3cccc4c3ccc3c5c(ccc34)CCCC5)cc2c1.
What is the InChIKey of 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride?
The InChIKey is QIZLCVKIAJTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2.2ClH/c1-3-8-19-17(6-1)12-13-22-20-9-5-10-24(23(20)15-14-21(19)22)26-16-18-7-2-4-11-25(18)27-28-26;;/h2,4-5,7,9-16H,1,3,6,8H2;2*1H.
What are the key properties of 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride?
3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride has a molecular weight of 433.38 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride is sourced from PubChem (CID 174861297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).